2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 671366
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2cn(nc2)CC)CC3)c(onc1C)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-25-12-17(10-21-25)11-23-7-5-20(6-8-23)9-19(26)24(14-20)13-18-15(2)22-27-16(18)3/h10,12H,4-9,11,13-14H2,1-3H3
• InChIKey: HRKLWTXGPJPMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(1-ethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0482259
• LogD (pH = 7.4): -0.27436358
• Log P: 0.5592353
• 摩尔折射率: 116.6096 cm^3
• 极化性: 39.545883 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5